CID 445306

Inhibitor bea403

Structural Information

Molecular Formula
C38H38F2N2O8
SMILES
C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)OCC5=CC=CC=C5F)O)O)OCC6=CC=CC=C6F)O
InChI
InChI=1S/C38H38F2N2O8/c39-27-15-7-3-11-23(27)19-49-35(37(47)41-31-25-13-5-1-9-21(25)17-29(31)43)33(45)34(46)36(50-20-24-12-4-8-16-28(24)40)38(48)42-32-26-14-6-2-10-22(26)18-30(32)44/h1-16,29-36,43-46H,17-20H2,(H,41,47)(H,42,48)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
InChIKey
LYHLPPXMBKMSSZ-JQFCFGFHSA-N
Compound name
(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

28
Patents

688.25964 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.26692 248.5
[M+Na]+ 711.24886 244.1
[M-H]- 687.25236 254.0
[M+NH4]+ 706.29346 247.4
[M+K]+ 727.22280 242.8
[M+H-H2O]+ 671.25690 238.7
[M+HCOO]- 733.25784 254.4
[M+CH3COO]- 747.27349 274.4
[M+Na-2H]- 709.23431 239.2
[M]+ 688.25909 245.4
[M]- 688.26019 245.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe